碘西法酸
- 中文名称：
- 碘西法酸
- 中文别名：
- 碘西法酸
- 英文名称：
- Benzoic acid,3,3'-[(1,10-dioxo-1,10-decanediyl)diimino]bis[2,4,6-triiodo-5-[(methylamino)carbonyl]-
- 英文别名：
- 3-[[10-[3-carboxy-2,4,6-triiodo-5-(methylcarbamoyl)anilino]-10-oxodecanoyl]amino]-2,4,6-triiodo-5-(methylcarbamoyl)benzoic acid;
Acidum josefamicum;
Isophthalamic acid,5,5'-(octamethylenebis(carbonylimino))bis(N-methyl-2,4,6-triiodo;
Iosefamic acid;
MP 271;
5,5'-(Octamethylenebis(carbonylimino))bis(N-methyl-2,4,6-triiodoisophthalamic acid);
Acido iosefamico [INN-Spanish];
Acide iosefamique [INN-French];
Acidum iosefamicum [INN-Latin]
- CAS No.：
- 5591-33-3
- 分 子 式：
-
C28H28I6N4O8
- 分 子 量：
- 1310.00
- 精确分子量：
- 1309.62000
- PSA：
- 191.00000
- InChI：
- The Key: RXUVYYAWLAIABB-UHFFFAOYSA-N3
- 安全术语：
- Moderately toxic by intracerebral and intravenous routes. When heated to decomposition it emits very toxic fumes of NOx and I−.
- 分子结构式：
-
- SDS：
- 查看
碘西法酸 物化性质
- 密度：
- 2.365g/cm3
- 沸点：
- 891.6ºC at 760 mmHg
- 闪点：
- 493.1ºC
- 折射率：
- 1.748
碘西法酸 毒理性
CHEMICAL IDENTIFICATION
- RTECS NUMBER :
- NT1998000
- CHEMICAL NAME :
- Isophthalamic acid,
5,5'-(octamethylenebis(carbonylimino))bis(N-methyl-2,
4,6-triiodo-
- CAS REGISTRY NUMBER :
- 5591-33-3
- LAST UPDATED :
- 199712
- DATA ITEMS CITED :
- 4
- MOLECULAR FORMULA :
- C28-H28-I6-N4-O8
- MOLECULAR WEIGHT :
- 1310.00
- WISWESSER LINE NOTATION :
- 1MVR BI DI FI CVQ EMV8VMR BI DI FI CVQ EVM1
HEALTH HAZARD DATA
ACUTE TOXICITY DATA
- TYPE OF TEST :
- LD50 - Lethal dose, 50 percent kill
- ROUTE OF EXPOSURE :
- Intravenous
- SPECIES OBSERVED :
- Rodent - rat
- DOSE/DURATION :
- 6600 mg/kg
- TOXIC EFFECTS :
- Details of toxic effects not reported other than lethal dose value
- REFERENCE :
- JMCMAR Journal of Medicinal Chemistry. (American Chemical Soc.,
Distribution Office Dept. 223, POB POB 57136, West End Stn., Washington, DC
20037) V.6- 1963- Volume(issue)/page/year: 9,964,1966
- TYPE OF TEST :
- LD50 - Lethal dose, 50 percent kill
- ROUTE OF EXPOSURE :
- Intravenous
- SPECIES OBSERVED :
- Rodent - mouse
- DOSE/DURATION :
- 1576 mg/kg
- TOXIC EFFECTS :
- Details of toxic effects not reported other than lethal dose value
- REFERENCE :
- INVRAV Investigative Radiology. (Lippincott/Harper, Journal Fulfillment
Dept., 2350 Virginia Ave., Hagerstown, MD 21740) V.1- 1966-
Volume(issue)/page/year: 15,S248,1980
- TYPE OF TEST :
- LD50 - Lethal dose, 50 percent kill
- ROUTE OF EXPOSURE :
- Intracerebral
- SPECIES OBSERVED :
- Rodent - mouse
- DOSE/DURATION :
- 1120 mg/kg
- TOXIC EFFECTS :
- Details of toxic effects not reported other than lethal dose value
- REFERENCE :
- JMCMAR Journal of Medicinal Chemistry. (American Chemical Soc.,
Distribution Office Dept. 223, POB POB 57136, West End Stn., Washington, DC
20037) V.6- 1963- Volume(issue)/page/year: 9,964,1966
- TYPE OF TEST :
- LD50 - Lethal dose, 50 percent kill
- ROUTE OF EXPOSURE :
- Intravenous
- SPECIES OBSERVED :
- Mammal - dog
- DOSE/DURATION :
- 10 gm/kg
- TOXIC EFFECTS :
- Details of toxic effects not reported other than lethal dose value
- REFERENCE :
- JMCMAR Journal of Medicinal Chemistry. (American Chemical Soc.,
Distribution Office Dept. 223, POB POB 57136, West End Stn., Washington, DC
20037) V.6- 1963- Volume(issue)/page/year: 9,964,1966
碘西法酸 分子结构与计算化学数据
计算化学数据
1.疏水参数计算参考值（XlogP）:6.2
2.氢键供体数量:6
3.氢键受体数量:8
4.可旋转化学键数量:15
5.互变异构体数量:21
6.拓扑分子极性表面积:191
7.重原子数量:46
8.表面电荷:0
9.复杂度:1040
10.同位素原子数量:0
11.确定原子立构中心数量:0
12.不确定原子立构中心数量:0
13.确定化学键立构中心数量:0
14.不确定化学键立构中心数量:0
15.共价键单元数量:1
